Naslov
In search of hydrogen bond potential: comparing experimental and calculated phonons of several molecular crystals

Autori
Mohaček Grošev, Vlasta ; Grdadolnik, Jože ; Hadži, Dušan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristijan - Zagreb : Institute of Computational Life Sciences (ICLS), 2009, 69-69

ISBN
978-953-6690-80-0

Skup
The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Primošten, Hrvatska, 01.09.2009. - 05.09.2009

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
hydrogen bonding; internal modes; phonons; GULP

Sažetak
One of the ways to model hydrogen bond potential is to adjust its parameters together with other intra- and inter-molecular potentials one uses to describe external and internal vibrations of molecules in crystal. Since this is a many body problem it is necessary to use a good and efficient numerical routine for parameter fitting, and one of such is General Utility Lattice Program developed by J. D. Gale. Urea and oxalic acid were chosen as first examples, having medium strong hydrogen bond of different type – an asymmetric single minimum in the case of urea, and a double minimum type in the case of β oxalic acid.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA